LR::PotHxcLR Class Reference

#include <pot_hxc_lrtd.h>

Collaboration diagram for LR::PotHxcLR:

Public Types
enum	SpinType { S1 = 0 , S2_singlet = 1 , S2_triplet = 2 , S2_updown = 3 }
enum	XCType { None = 0 , LDA = 1 , GGA = 2 , HYB_GGA = 4 }
	XCType here is to determin the method of integration from kernel to potential, not the way calculating the kernel. More...

Public Member Functions
	PotHxcLR (const std::string &xc_kernel, const ModulePW::PW_Basis &rho_basis, const UnitCell &ucell, const Charge &chg_gs, const Parallel_Grid &pgrid, const SpinType &st=SpinType::S1, const std::vector< std::string > &lr_init_xc_kernel={ "default" })
	constructor for exchange-correlation kernel
	~PotHxcLR ()
void	cal_v_eff (double **rho, const UnitCell &ucell, ModuleBase::matrix &v_eff, const std::vector< int > &ispin_op={ 0, 0 })

Public Attributes
const int &	nrxx = nrxx_

Private Types
using	Tfunc = std::function< void(const double *const, ModuleBase::matrix &, const std::vector< int > &ispin_op) >

Private Member Functions
void	set_integral_func (const SpinType &s, const XCType &xc)

Private Attributes
const ModulePW::PW_Basis &	rho_basis_
const int	nspin_ = 1
const int	nrxx_ = 1
std::unique_ptr< elecstate::PotHartree >	pot_hartree_
const KernelXC	xc_kernel_components_
const std::string	xc_kernel_
const double &	tpiba_
const SpinType	spin_type_ = SpinType::S1
XCType	xc_type_ = XCType::None
std::map< SpinType, Tfunc >	kernel_to_potential_

Member Typedef Documentation

Tfunc

using LR::PotHxcLR::Tfunc = std::function<void(const double* const , ModuleBase::matrix& , const std::vector<int>& ispin_op) >

private

Member Enumeration Documentation

SpinType

enum LR::PotHxcLR::SpinType

S1: K^Hartree + K^xc S2_singlet: 2*K^Hartree + K^xc_{upup} + K^xc_{updown} S2_triplet: K^xc_{upup} - K^xc_{updown} S2_updown: K^Hartree + (K^xc_{upup}, K^xc_{updown}, K^xc_{downup} or K^xc_{downdown}), according to ispin_op (for spin-polarized systems)

Enumerator
S1
S2_singlet
S2_triplet
S2_updown

XCType

enum LR::PotHxcLR::XCType

XCType here is to determin the method of integration from kernel to potential, not the way calculating the kernel.

Enumerator
None
LDA
GGA
HYB_GGA

Constructor & Destructor Documentation

PotHxcLR()

LR::PotHxcLR::PotHxcLR	(	const std::string &	xc_kernel,
		const ModulePW::PW_Basis &	rho_basis,
		const UnitCell &	ucell,
		const Charge &	chg_gs,
		const Parallel_Grid &	pgrid,
		const SpinType &	st = SpinType::S1,
		const std::vector< std::string > &	lr_init_xc_kernel = { "default" }
	)

constructor for exchange-correlation kernel

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~PotHxcLR()

LR::PotHxcLR::~PotHxcLR ( )

inline

Member Function Documentation

cal_v_eff()

void LR::PotHxcLR::cal_v_eff	(	double **	rho,
		const UnitCell &	ucell,
		ModuleBase::matrix &	v_eff,
		const std::vector< int > &	ispin_op = { 0,0 }
	)

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set_integral_func()

void LR::PotHxcLR::set_integral_func ( const SpinType &  s, const XCType &  xc  )

private

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Member Data Documentation

kernel_to_potential_

std::map<SpinType, Tfunc> LR::PotHxcLR::kernel_to_potential_

private

nrxx

const int& LR::PotHxcLR::nrxx = nrxx_

nrxx_

const int LR::PotHxcLR::nrxx_ = 1

private

nspin_

const int LR::PotHxcLR::nspin_ = 1

private

pot_hartree_

std::unique_ptr<elecstate::PotHartree> LR::PotHxcLR::pot_hartree_

private

rho_basis_

const ModulePW::PW_Basis& LR::PotHxcLR::rho_basis_

private

spin_type_

const SpinType LR::PotHxcLR::spin_type_ = SpinType::S1

private

tpiba_

const double& LR::PotHxcLR::tpiba_

private

xc_kernel_

const std::string LR::PotHxcLR::xc_kernel_

private

xc_kernel_components_

const KernelXC LR::PotHxcLR::xc_kernel_components_

private

different components of local and semi-local xc kernels: LDA: v2rho2 GGA: v2rho2, v2rhosigma, v2sigma2 meta-GGA: v2rho2, v2rhosigma, v2sigma2, v2rholap, v2rhotau, v2sigmalap, v2sigmatau, v2laptau, v2lap2, v2tau2

xc_type_

XCType LR::PotHxcLR::xc_type_ = XCType::None

private

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The documentation for this class was generated from the following files:

• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/potentials/pot_hxc_lrtd.h
• /home/runner/work/abacus-develop/abacus-develop/source/source_lcao/module_lr/potentials/pot_hxc_lrtd.cpp